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U12Ir4Se31

Alexandria ALEX

Alex-ID: agm005279306 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
U12Ir4Se31
Alex-ID
agm005279306
Elements
3
Sites
47
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
1,282.47
ų
Cell a
11.8548
Å
Cell b
11.8548
Å
Cell c
11.8548
Å
α angle
109.61
°
β angle
109.61
°
γ angle
109.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U12Ir4Se31
U
12.00 · 25.5%
Ir
4.00 · 8.5%
Se
31.00 · 66.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9905
eV/atom
Corrected total energy
-325.6639
eV
Raw total energy
-325.6638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
73.4756
Total magnetisation
22.0068
μB

Additional Information

Prototype ID

A4B12C31_0_spg139

Decomposition

U12Ir4Se31

Computed at

2024-10-09 01:21:25

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005279306).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005279306
data_agm005279306
_cell_length_a     11.85476
_cell_length_b     11.85476
_cell_length_c     11.85476
_cell_angle_alpha  109.61333
_cell_angle_beta   109.61333
_cell_angle_gamma  109.18737
_cell_volume       1282.47401
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  U1 U 0.99929 0.29536 0.70394 1.00000
  U2 U 0.40858 0.70464 0.70394 1.00000
  U3 U 0.30083 0.30083 0.60167 1.00000
  U4 U 0.29536 0.59142 0.29606 1.00000
  U5 U 0.29536 0.99929 0.70394 1.00000
  U6 U 0.30083 0.69917 0.00000 1.00000
  U7 U 0.70464 0.00071 0.29606 1.00000
  U8 U 0.70464 0.40858 0.70394 1.00000
  U9 U 0.69917 0.69917 0.39833 1.00000
  U10 U 0.59142 0.29536 0.29606 1.00000
  U11 U 0.69917 0.30083 0.00000 1.00000
  U12 U 0.00071 0.70464 0.29606 1.00000
  Ir1 Ir 0.00000 0.50000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.50000 0.00000 0.00000 1.00000
  Ir4 Ir 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.99995 0.56386 0.81822 1.00000
  Se2 Se 0.00005 0.81826 0.56390 1.00000
  Se3 Se 0.25436 0.81826 0.81822 1.00000
  Se4 Se 0.25000 0.75000 0.50000 1.00000
  Se5 Se 0.23309 0.50000 0.73309 1.00000
  Se6 Se 0.18917 0.18917 0.74860 1.00000
  Se7 Se 0.18174 0.74564 0.18178 1.00000
  Se8 Se 0.25436 0.43614 0.43610 1.00000
  Se9 Se 0.18917 0.44057 0.00000 1.00000
  Se10 Se 0.18174 0.99995 0.43610 1.00000
  Se11 Se 0.43614 0.00005 0.18178 1.00000
  Se12 Se 0.55943 0.55943 0.74860 1.00000
  Se13 Se 0.56386 0.74564 0.56390 1.00000
  Se14 Se 0.50000 0.76691 0.26691 1.00000
  Se15 Se 0.50000 0.23309 0.73309 1.00000
  Se16 Se 0.43614 0.25436 0.43610 1.00000
  Se17 Se 0.44057 0.44057 0.25140 1.00000
  Se18 Se 0.56386 0.99995 0.81822 1.00000
  Se19 Se 0.55943 0.81083 0.00000 1.00000
  Se20 Se 0.81826 0.00005 0.56390 1.00000
  Se21 Se 0.50000 0.50000 0.00000 1.00000
  Se22 Se 0.74564 0.56386 0.56390 1.00000
  Se23 Se 0.44057 0.18917 0.00000 1.00000
  Se24 Se 0.81826 0.25436 0.81822 1.00000
  Se25 Se 0.81083 0.81083 0.25140 1.00000
  Se26 Se 0.76691 0.50000 0.26691 1.00000
  Se27 Se 0.75000 0.25000 0.50000 1.00000
  Se28 Se 0.74564 0.18174 0.18178 1.00000
  Se29 Se 0.81083 0.55943 0.00000 1.00000
  Se30 Se 0.99995 0.18174 0.43610 1.00000
  Se31 Se 0.00005 0.43614 0.18178 1.00000
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